1S5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAB | doub | 1.22Å | 1.23Å | |
| CAB | CAC | sing | 1.42Å | 1.46Å | |
| CAB | CAH | sing | 1.41Å | 1.41Å | |
| CAC | OAD | sing | 1.36Å | 1.40Å | |
| CAC | CAI | doub | 1.35Å | 1.40Å | |
| OAD | CAE | sing | 1.36Å | 1.39Å | |
| CAE | CAF | doub | 1.39Å | 1.41Å | Aromatic |
| CAE | CAJ | sing | 1.39Å | 1.40Å | Aromatic |
| CAF | CAG | sing | 1.51Å | 1.52Å | |
| CAF | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAL | doub | 1.35Å | 1.41Å | |
| CAI | NAM | sing | 1.36Å | 1.41Å | |
| CAJ | CAN | doub | 1.38Å | 1.41Å | Aromatic |
| CAK | CAO | doub | 1.39Å | 1.40Å | Aromatic |
| CAL | NAM | sing | 1.35Å | 1.42Å | |
| CAL | CAQ | sing | 1.51Å | 1.55Å | |
| NAM | CAR | sing | 1.47Å | 1.47Å | |
| CAN | CAO | sing | 1.39Å | 1.40Å | Aromatic |
| CAO | NAP | sing | 1.40Å | 1.45Å | |
| CAQ | CAS | sing | 1.53Å | 1.51Å | |
| CAS | CAT | sing | 1.53Å | 1.50Å | |
| CAT | CAU | sing | 1.53Å | 1.50Å | |
| CAU | CAV | sing | 1.53Å | 1.49Å | |
| CAV | CAW | sing | 1.53Å | 1.49Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAG | HAGB | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| NAP | HNAP | sing | 0.97Å | 1.00Å | |
| NAP | HNAA | sing | 0.97Å | 1.00Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAQ | HAQA | sing | 1.09Å | 1.10Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| CAR | HARA | sing | 1.09Å | 1.10Å | |
| CAR | HARB | sing | 1.09Å | 1.10Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAS | HASA | sing | 1.09Å | 1.10Å | |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| CAT | HATA | sing | 1.09Å | 1.10Å | |
| CAU | HAU | sing | 1.09Å | 1.10Å | |
| CAU | HAUA | sing | 1.09Å | 1.10Å | |
| CAV | HAV | sing | 1.09Å | 1.10Å | |
| CAV | HAVA | sing | 1.09Å | 1.10Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å | |
| CAW | HAWA | sing | 1.09Å | 1.10Å | |
| CAW | HAWB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAB | CAC | 120.1° | 120.7° |
| OAA | CAB | CAH | 120.3° | 120.7° |
| CAC | CAB | CAH | 119.5° | 118.7° |
| CAB | CAC | OAD | 119.4° | 120.4° |
| CAB | CAC | CAI | 119.4° | 119.2° |
| CAB | CAH | CAL | 120.0° | 119.3° |
| CAB | CAH | HAH | 120.0° | 120.3° |
| OAD | CAC | CAI | 120.1° | 120.4° |
| CAC | OAD | CAE | 114.9° | 118.0° |
| CAC | CAI | NAM | 120.2° | 120.6° |
| CAC | CAI | HAI | 119.9° | 119.7° |
| OAD | CAE | CAF | 118.3° | 120.0° |
| OAD | CAE | CAJ | 121.6° | 120.0° |
| CAF | CAE | CAJ | 119.6° | 120.0° |
| CAE | CAF | CAG | 119.6° | 120.0° |
| CAE | CAF | CAK | 120.6° | 120.0° |
| CAE | CAJ | CAN | 119.8° | 120.0° |
| CAE | CAJ | HAJ | 120.1° | 119.9° |
| CAG | CAF | CAK | 119.8° | 120.0° |
| CAF | CAG | HAG | 109.5° | 109.6° |
| CAF | CAG | HAGA | 109.5° | 109.5° |
| CAF | CAG | HAGB | 109.5° | 109.4° |
| CAF | CAK | CAO | 119.8° | 120.0° |
| CAF | CAK | HAK | 120.1° | 120.0° |
| CAH | CAL | NAM | 120.0° | 120.8° |
| CAH | CAL | CAQ | 119.1° | 119.6° |
| CAL | CAH | HAH | 120.0° | 120.3° |
| CAI | NAM | CAL | 120.6° | 121.5° |
| CAI | NAM | CAR | 119.3° | 119.2° |
| NAM | CAI | HAI | 119.9° | 119.7° |
| CAJ | CAN | CAO | 120.2° | 120.0° |
| CAN | CAJ | HAJ | 120.1° | 120.0° |
| CAJ | CAN | HAN | 119.9° | 120.0° |
| CAK | CAO | CAN | 119.9° | 119.9° |
| CAK | CAO | NAP | 119.9° | 120.0° |
| CAO | CAK | HAK | 120.1° | 120.0° |
| NAM | CAL | CAQ | 120.7° | 119.6° |
| CAL | NAM | CAR | 120.1° | 119.3° |
| CAL | CAQ | CAS | 119.5° | 109.4° |
| CAL | CAQ | HAQ | 106.9° | 109.4° |
| CAL | CAQ | HAQA | 106.9° | 109.5° |
| NAM | CAR | HAR | 109.5° | 109.4° |
| NAM | CAR | HARA | 109.5° | 109.5° |
| NAM | CAR | HARB | 109.4° | 109.5° |
| CAN | CAO | NAP | 120.1° | 120.0° |
| CAO | CAN | HAN | 119.9° | 120.0° |
| CAO | NAP | HNAP | 109.5° | 120.0° |
| CAO | NAP | HNAA | 109.5° | 120.1° |
| CAQ | CAS | CAT | 118.1° | 109.5° |
| CAS | CAQ | HAQ | 106.9° | 109.5° |
| CAS | CAQ | HAQA | 106.9° | 109.5° |
| CAQ | CAS | HAS | 107.3° | 109.5° |
| CAQ | CAS | HASA | 107.3° | 109.5° |
| CAS | CAT | CAU | 116.8° | 109.5° |
| CAT | CAS | HAS | 107.3° | 109.5° |
| CAT | CAS | HASA | 107.3° | 109.5° |
| CAS | CAT | HAT | 107.6° | 109.5° |
| CAS | CAT | HATA | 107.6° | 109.5° |
| CAT | CAU | CAV | 117.8° | 109.5° |
| CAU | CAT | HAT | 107.6° | 109.4° |
| CAU | CAT | HATA | 107.6° | 109.5° |
| CAT | CAU | HAU | 107.4° | 109.4° |
| CAT | CAU | HAUA | 107.3° | 109.5° |
| CAU | CAV | CAW | 116.8° | 109.4° |
| CAV | CAU | HAU | 107.3° | 109.5° |
| CAV | CAU | HAUA | 107.4° | 109.5° |
| CAU | CAV | HAV | 107.6° | 109.5° |
| CAU | CAV | HAVA | 107.6° | 109.5° |
| CAW | CAV | HAV | 107.6° | 109.5° |
| CAW | CAV | HAVA | 107.6° | 109.4° |
| CAV | CAW | HAW | 109.5° | 109.5° |
| CAV | CAW | HAWA | 109.5° | 109.4° |
| CAV | CAW | HAWB | 109.4° | 109.4° |
| HAG | CAG | HAGA | 109.5° | 109.4° |
| HAG | CAG | HAGB | 109.5° | 109.5° |
| HAGA | CAG | HAGB | 109.5° | 109.5° |
| HNAP | NAP | HNAA | 109.4° | 120.0° |
| HAQ | CAQ | HAQA | 109.5° | 109.5° |
| HAR | CAR | HARA | 109.5° | 109.5° |
| HAR | CAR | HARB | 109.5° | 109.5° |
| HARA | CAR | HARB | 109.5° | 109.5° |
| HAS | CAS | HASA | 109.4° | 109.5° |
| HAT | CAT | HATA | 109.5° | 109.4° |
| HAU | CAU | HAUA | 109.5° | 109.5° |
| HAV | CAV | HAVA | 109.4° | 109.5° |
| HAW | CAW | HAWA | 109.5° | 109.5° |
| HAW | CAW | HAWB | 109.5° | 109.5° |
| HAWA | CAW | HAWB | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAB | CAC | CAH | 176.0° | 179.7° |
| OAA | CAB | CAC | OAD | 9.8° | 0.0° |
| OAA | CAB | CAC | CAI | 178.0° | 180.0° |
| OAA | CAB | CAH | CAL | 178.7° | 180.0° |
| OAA | CAB | CAH | HAH | 1.3° | 0.0° |
| CAB | CAC | OAD | CAI | 168.2° | 180.0° |
| CAB | CAC | OAD | CAE | 113.0° | 67.0° |
| CAC | CAB | CAH | CAL | 2.8° | 0.2° |
| CAB | CAC | CAI | NAM | 5.2° | 0.0° |
| CAC | CAB | CAH | HAH | 177.3° | 179.8° |
| CAB | CAC | CAI | HAI | 174.8° | 180.0° |
| CAH | CAB | CAC | OAD | 174.2° | 179.7° |
| CAH | CAB | CAC | CAI | 5.9° | 0.2° |
| CAB | CAH | CAL | HAH | 180.0° | 180.0° |
| CAB | CAH | CAL | NAM | 1.1° | 0.0° |
| CAB | CAH | CAL | CAQ | 175.9° | 180.0° |
| CAC | OAD | CAE | CAF | 156.3° | 174.5° |
| CAC | OAD | CAE | CAJ | 31.7° | 5.8° |
| OAD | CAC | CAI | NAM | 173.4° | 180.0° |
| OAD | CAC | CAI | HAI | 6.6° | 0.0° |
| CAI | CAC | OAD | CAE | 78.9° | 113.1° |
| CAC | CAI | NAM | HAI | 180.0° | 180.0° |
| CAC | CAI | NAM | CAL | 1.4° | 0.3° |
| CAC | CAI | NAM | CAR | 177.9° | 179.9° |
| OAD | CAE | CAF | CAJ | 172.2° | 179.7° |
| OAD | CAE | CAF | CAG | 5.5° | 0.1° |
| OAD | CAE | CAF | CAK | 176.1° | 179.9° |
| OAD | CAE | CAJ | CAN | 176.3° | 180.0° |
| OAD | CAE | CAJ | HAJ | 3.8° | 0.0° |
| CAE | CAF | CAG | CAK | 178.4° | 179.9° |
| CAF | CAE | CAJ | CAN | 4.3° | 0.3° |
| CAE | CAF | CAK | CAO | 1.5° | 0.0° |
| CAE | CAF | CAG | HAG | 90.8° | 90.0° |
| CAE | CAF | CAG | HAGA | 149.2° | 150.0° |
| CAE | CAF | CAG | HAGB | 29.2° | 30.1° |
| CAF | CAE | CAJ | HAJ | 175.7° | 179.7° |
| CAE | CAF | CAK | HAK | 178.5° | 180.0° |
| CAJ | CAE | CAF | CAG | 177.7° | 179.6° |
| CAJ | CAE | CAF | CAK | 3.9° | 0.2° |
| CAE | CAJ | CAN | HAJ | 180.0° | 180.0° |
| CAE | CAJ | CAN | CAO | 2.4° | 0.0° |
| CAE | CAJ | CAN | HAN | 177.6° | 180.0° |
| CAG | CAF | CAK | CAO | 179.9° | 179.9° |
| CAF | CAG | HAG | HAGA | 120.0° | 120.0° |
| CAF | CAG | HAG | HAGB | 120.0° | 120.0° |
| CAF | CAG | HAGA | HAGB | 120.0° | 119.9° |
| CAG | CAF | CAK | HAK | 0.1° | 0.1° |
| CAF | CAK | CAO | HAK | 180.0° | 179.9° |
| CAF | CAK | CAO | CAN | 0.5° | 0.3° |
| CAF | CAK | CAO | NAP | 179.9° | 180.0° |
| CAK | CAF | CAG | HAG | 90.8° | 89.9° |
| CAK | CAF | CAG | HAGA | 29.2° | 30.1° |
| CAK | CAF | CAG | HAGB | 149.2° | 150.0° |
| CAH | CAL | NAM | CAI | 1.9° | 0.3° |
| CAH | CAL | NAM | CAQ | 174.7° | 180.0° |
| CAH | CAL | NAM | CAR | 178.9° | 180.0° |
| CAH | CAL | CAQ | CAS | 104.6° | 95.0° |
| CAH | CAL | CAQ | HAQ | 16.8° | 145.0° |
| CAH | CAL | CAQ | HAQA | 134.0° | 25.0° |
| CAI | NAM | CAL | CAR | 179.2° | 179.8° |
| CAI | NAM | CAL | CAQ | 176.6° | 179.7° |
| CAI | NAM | CAR | HAR | 180.0° | 0.0° |
| CAI | NAM | CAR | HARA | 60.0° | 120.0° |
| CAI | NAM | CAR | HARB | 60.0° | 120.0° |
| CAJ | CAN | CAO | CAK | 0.0° | 0.2° |
| CAJ | CAN | CAO | HAN | 180.0° | 180.0° |
| CAJ | CAN | CAO | NAP | 179.6° | 180.0° |
| CAK | CAO | CAN | NAP | 179.6° | 179.8° |
| CAK | CAO | CAN | HAN | 180.0° | 179.7° |
| CAK | CAO | NAP | HNAP | 180.0° | 0.0° |
| CAK | CAO | NAP | HNAA | 60.0° | 180.0° |
| NAM | CAL | CAQ | CAS | 80.7° | 85.0° |
| NAM | CAL | CAH | HAH | 178.9° | 180.0° |
| CAL | NAM | CAI | HAI | 178.6° | 179.7° |
| NAM | CAL | CAQ | HAQ | 157.9° | 35.0° |
| NAM | CAL | CAQ | HAQA | 40.8° | 155.0° |
| CAL | NAM | CAR | HAR | 0.8° | 179.8° |
| CAL | NAM | CAR | HARA | 120.8° | 59.8° |
| CAL | NAM | CAR | HARB | 119.2° | 60.2° |
| CAQ | CAL | NAM | CAR | 4.2° | 0.1° |
| CAL | CAQ | CAS | HAQ | 121.4° | 120.0° |
| CAL | CAQ | CAS | HAQA | 121.4° | 120.0° |
| CAL | CAQ | CAS | CAT | 28.1° | 180.0° |
| CAQ | CAL | CAH | HAH | 4.1° | 0.0° |
| CAL | CAQ | HAQ | HAQA | 115.5° | 120.0° |
| CAL | CAQ | CAS | HAS | 149.3° | 60.0° |
| CAL | CAQ | CAS | HASA | 93.2° | 60.0° |
| CAR | NAM | CAI | HAI | 2.1° | 0.0° |
| NAM | CAR | HAR | HARA | 120.0° | 120.0° |
| NAM | CAR | HAR | HARB | 120.0° | 120.0° |
| NAM | CAR | HARA | HARB | 120.0° | 120.0° |
| CAO | CAN | CAJ | HAJ | 177.6° | 180.0° |
| CAN | CAO | CAK | HAK | 179.6° | 179.8° |
| CAN | CAO | NAP | HNAP | 0.4° | 179.7° |
| CAN | CAO | NAP | HNAA | 120.4° | 0.3° |
| NAP | CAO | CAK | HAK | 0.0° | 0.0° |
| NAP | CAO | CAN | HAN | 0.4° | 0.0° |
| CAO | NAP | HNAP | HNAA | 120.0° | 180.0° |
| CAQ | CAS | CAT | HAS | 121.3° | 120.0° |
| CAQ | CAS | CAT | HASA | 121.2° | 120.0° |
| CAQ | CAS | CAT | CAU | 175.7° | 180.0° |
| CAS | CAQ | HAQ | HAQA | 115.5° | 120.0° |
| CAQ | CAS | HAS | HASA | 116.0° | 120.0° |
| CAQ | CAS | CAT | HAT | 63.3° | 60.0° |
| CAQ | CAS | CAT | HATA | 54.6° | 60.0° |
| CAS | CAT | CAU | HAT | 121.1° | 120.1° |
| CAS | CAT | CAU | HATA | 121.0° | 120.0° |
| CAS | CAT | CAU | CAV | 139.3° | 180.0° |
| CAT | CAS | CAQ | HAQ | 93.3° | 60.0° |
| CAT | CAS | CAQ | HAQA | 149.5° | 60.0° |
| CAT | CAS | HAS | HASA | 116.1° | 120.0° |
| CAS | CAT | HAT | HATA | 116.7° | 120.0° |
| CAS | CAT | CAU | HAU | 18.1° | 60.0° |
| CAS | CAT | CAU | HAUA | 99.4° | 60.0° |
| CAT | CAU | CAV | HAU | 121.2° | 120.0° |
| CAT | CAU | CAV | HAUA | 121.2° | 120.0° |
| CAT | CAU | CAV | CAW | 105.6° | 179.9° |
| CAU | CAT | CAS | HAS | 54.4° | 60.0° |
| CAU | CAT | CAS | HASA | 63.1° | 60.0° |
| CAU | CAT | HAT | HATA | 116.7° | 119.9° |
| CAT | CAU | HAU | HAUA | 116.2° | 119.9° |
| CAT | CAU | CAV | HAV | 15.5° | 60.0° |
| CAT | CAU | CAV | HAVA | 133.3° | 60.0° |
| CAU | CAV | CAW | HAV | 121.1° | 120.0° |
| CAU | CAV | CAW | HAVA | 121.1° | 120.0° |
| CAV | CAU | CAT | HAT | 99.6° | 59.9° |
| CAV | CAU | CAT | HATA | 18.3° | 60.0° |
| CAV | CAU | HAU | HAUA | 116.2° | 120.0° |
| CAU | CAV | HAV | HAVA | 116.7° | 120.0° |
| CAU | CAV | CAW | HAW | 180.0° | 60.0° |
| CAU | CAV | CAW | HAWA | 60.0° | 60.1° |
| CAU | CAV | CAW | HAWB | 60.0° | 180.0° |
| CAW | CAV | CAU | HAU | 133.2° | 60.0° |
| CAW | CAV | CAU | HAUA | 15.6° | 60.0° |
| CAW | CAV | HAV | HAVA | 116.7° | 119.9° |
| CAV | CAW | HAW | HAWA | 120.0° | 120.0° |
| CAV | CAW | HAW | HAWB | 120.0° | 120.0° |
| CAV | CAW | HAWA | HAWB | 120.0° | 119.9° |
| HAG | CAG | HAGA | HAGB | 120.0° | 120.0° |
| HAJ | CAJ | CAN | HAN | 2.4° | 0.0° |
| HAQ | CAQ | CAS | HAS | 27.9° | 180.0° |
| HAQ | CAQ | CAS | HASA | 145.4° | 60.0° |
| HAQA | CAQ | CAS | HAS | 89.2° | 60.0° |
| HAQA | CAQ | CAS | HASA | 28.2° | 180.0° |
| HAR | CAR | HARA | HARB | 120.0° | 120.0° |
| HAS | CAS | CAT | HAT | 175.5° | 180.0° |
| HAS | CAS | CAT | HATA | 66.6° | 60.0° |
| HASA | CAS | CAT | HAT | 58.0° | 60.0° |
| HASA | CAS | CAT | HATA | 175.9° | 180.0° |
| HAT | CAT | CAU | HAU | 139.2° | 180.0° |
| HAT | CAT | CAU | HAUA | 21.6° | 60.1° |
| HATA | CAT | CAU | HAU | 102.9° | 60.1° |
| HATA | CAT | CAU | HAUA | 139.5° | 180.0° |
| HAU | CAU | CAV | HAV | 105.7° | 180.0° |
| HAU | CAU | CAV | HAVA | 12.1° | 59.9° |
| HAUA | CAU | CAV | HAV | 136.7° | 60.0° |
| HAUA | CAU | CAV | HAVA | 105.5° | 179.9° |
| HAV | CAV | CAW | HAW | 58.9° | 180.0° |
| HAV | CAV | CAW | HAWA | 178.9° | 59.9° |
| HAV | CAV | CAW | HAWB | 61.1° | 59.9° |
| HAVA | CAV | CAW | HAW | 59.0° | 60.0° |
| HAVA | CAV | CAW | HAWA | 61.0° | 180.0° |
| HAVA | CAV | CAW | HAWB | 179.0° | 60.1° |
| HAW | CAW | HAWA | HAWB | 120.0° | 120.1° |
